4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride

C18H29Cl2N3O2 — CID 120939135

IUPAC4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)NCCN2CCc3ccccc3C2)CCOCC1
InChIInChI=1S/C18H27N3O2.2ClH/c19-14-18(6-11-23-12-7-18)17(22)20-8-10-21-9-5-15-3-1-2-4-16(15)13-21;;/h1-4H,5-14,19H2,(H,20,22);2*1H
InChIKeyQDIPHBXHGRIPOK-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.76
Rot. Bonds5

About 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120939135) has the molecular formula C18H29Cl2N3O2 and a molecular weight of 390.36 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120939135
Molecular FormulaC18H29Cl2N3O2
Molecular Weight390.36 g/mol
Exact Mass389.16
IUPAC Name4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)NCCN2CCc3ccccc3C2)CCOCC1
InChIInChI=1S/C18H27N3O2.2ClH/c19-14-18(6-11-23-12-7-18)17(22)20-8-10-21-9-5-15-3-1-2-4-16(15)13-21;;/h1-4H,5-14,19H2,(H,20,22);2*1H
InChIKeyQDIPHBXHGRIPOK-UHFFFAOYSA-N
XLogP1.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride with MolForge

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Related Compounds

1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119850099
4-(aminomethyl)-N-(2-piperidin-1-ylethyl)oxane-4-carboxamide;dihydrochloride
CID 120938295
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea
CID 86984557
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 108973602
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
4-(aminomethyl)-N-[2-(2-chlorophenyl)ethyl]oxane-4-carboxamide
CID 120921537
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
CID 119850141
4-(aminomethyl)-N-(2-morpholin-4-yl-2-phenylethyl)oxane-4-carboxamide;dihydrochloride
CID 120939367
[4-(aminomethyl)oxan-4-yl]-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)methanone;hydrochloride
CID 120930453
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
CID 119946558
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120922301

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride (CID 120939135) is 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride is Cl.Cl.NCC1(C(=O)NCCN2CCc3ccccc3C2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is QDIPHBXHGRIPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.2ClH/c19-14-18(6-11-23-12-7-18)17(22)20-8-10-21-9-5-15-3-1-2-4-16(15)13-21;;/h1-4H,5-14,19H2,(H,20,22);2*1H.
What are the key properties of 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 390.36 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120939135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).